hi usersI have this error when I want to run scf:'
usr/local/codes/WIEN2K-13.1/lapw0 command not founderror: command
/usr/local/codes/WIEN2K-13.1/lapw0 uplapw0.def failed'can you help me to solve
this error?thanks
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz
,Dear all
I calculated the band strucure and DOS of two half Heusler compounds(
LuPdBi ,ScPdBi). There wasnt any problem about these calculations in
present of spin orbit interaction.For optical properties I calulated x lapw
2 -fermi -so and this step was without any error but, in x optic -so
Dear Users!
Why in some of the systems huge magnetic moments are observed, say (20 to
30 bohr magnetonor even higher) whereas the experimental results are merely
4 to 5 units of bohr magneton...how to account for the number of atoms in
the unit cell and estimate a value comparable to the
Hi,
In case.scf several magnetic moments are printed (their definitions
are obvious):
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL
:MMI001: MAGNETIC MOMENT IN SPHERE 1,2,3,etc.
:MMTOT: MAGNETIC MOMENT IN CELL
For instance, if the experimental value is the atomic magnetic moment in
an
Dear wien2k users
I'm doing a calculation of transition-metal material NiO with the LDA+U
methode and I want to know how to set the correlated states (d orbitals) .
I will be very grateful
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
lorb = 2 in case.inorb and l = 2 in case.indm [1-3]
[1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012306.html
[2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-July/003071.html
[3] For additional information on case.inorb and case.indm, see section
7.3.3 Input and
-- Forwarded message --
From: wien learner wienlear...@gmail.com
Date: Sat, Dec 27, 2014 at 8:04 PM
Subject:
To: wien@zeus.theochem.tuwien.ac.at
Dear WIEN2k Users!
Kindly help me solving this doubt
Why in some magnetic large magnetic moments values are observed (in the
/I calculated x lapw 2 -fermi -so and this step was without any error/
= Seems to be a non-parallel calculation (no -p).
So your optic step likely needs to be non-parallel (x optic -so). If
that is not the cause of the error, then it might be due to a wrong
case.inop or case.vectorso file [
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